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	hartrees
Energy at 0K	-474.578898
Energy at 298.15K	-474.581156
HF Energy	-474.578898
Nuclear repulsion energy	55.641005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3688	56.70
2	A	2553	2553	17.79
3	A	1166	1166	38.14
4	A	961	961	0.66
5	A	715	715	44.92
6	A	449	449	68.67

Atom	x (Å)	y (Å)	z (Å)
S1	-0.597	-0.091	0.008
O2	1.121	0.025	-0.118
H3	-0.870	1.251	0.026
H4	1.451	0.003	0.796

	S1	O2	H3	H4
S1		1.7257	1.3696	2.1962
O2	1.7257		2.3429	0.9726
H3	1.3696	2.3429		2.7460
H4	2.1962	0.9726	2.7460

Number	Element	Mulliken
1	S	0.285
2	O	-0.486
3	H	0.053
4	H	0.148

All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.020	0.730	1.373	1.555
CHELPG
AIM
ESP

	x	y	z
x	5.016	-0.165	0.062
y	-0.165	4.006	0.002
z	0.062	0.002	4.012

<r²>	32.925
(<r²>)^1/2	5.738